3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione

C9H8N2O2 — CID 90996584

IUPAC3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione
SMILESO=C1CNNC(=O)c2ccccc21
InChIInChI=1S/C9H8N2O2/c12-8-5-10-11-9(13)7-4-2-1-3-6(7)8/h1-4,10H,5H2,(H,11,13)
InChIKeyCQKTYWYZIGQEIA-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.12
Rot. Bonds

About 3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione

3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione (PubChem CID 90996584) has the molecular formula C9H8N2O2 and a molecular weight of 176.18 g/mol. Its IUPAC name is 3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione.

Molecular Properties

Compound Name3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione
PubChem CID90996584
Molecular FormulaC9H8N2O2
Molecular Weight176.18 g/mol
Exact Mass176.06
IUPAC Name3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione
SMILESO=C1CNNC(=O)c2ccccc21
InChIInChI=1S/C9H8N2O2/c12-8-5-10-11-9(13)7-4-2-1-3-6(7)8/h1-4,10H,5H2,(H,11,13)
InChIKeyCQKTYWYZIGQEIA-UHFFFAOYSA-N
XLogP0.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione?
The IUPAC name of 3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione (CID 90996584) is 3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione.
What is the SMILES notation for 3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione?
The canonical SMILES for 3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione is O=C1CNNC(=O)c2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione?
The InChIKey is CQKTYWYZIGQEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-8-5-10-11-9(13)7-4-2-1-3-6(7)8/h1-4,10H,5H2,(H,11,13).
What are the key properties of 3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione?
3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione has a molecular weight of 176.18 g/mol, XLogP of 0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-2,3-benzodiazepine-1,5-dione is sourced from PubChem (CID 90996584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).